1-(3-imidazol-1-ylpropyl)-3-(3-methyl-2-pyridinyl)thiourea

C13H17N5S — CID 100665297

IUPAC1-(3-imidazol-1-ylpropyl)-3-(3-methyl-2-pyridinyl)thiourea
SMILESCc1cccnc1NC(=S)NCCCn1ccnc1
InChIInChI=1S/C13H17N5S/c1-11-4-2-5-15-12(11)17-13(19)16-6-3-8-18-9-7-14-10-18/h2,4-5,7,9-10H,3,6,8H2,1H3,(H2,15,16,17,19)
InChIKeyGEELWVIFQCEYJT-UHFFFAOYSA-N
MW275.38 g/mol
LogP1.96
Rot. Bonds5

About 1-(3-imidazol-1-ylpropyl)-3-(3-methyl-2-pyridinyl)thiourea

1-(3-imidazol-1-ylpropyl)-3-(3-methyl-2-pyridinyl)thiourea (PubChem CID 100665297) has the molecular formula C13H17N5S and a molecular weight of 275.38 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-(3-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-(3-methyl-2-pyridinyl)thiourea
PubChem CID100665297
Molecular FormulaC13H17N5S
Molecular Weight275.38 g/mol
Exact Mass275.12
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-(3-methyl-2-pyridinyl)thiourea
SMILESCc1cccnc1NC(=S)NCCCn1ccnc1
InChIInChI=1S/C13H17N5S/c1-11-4-2-5-15-12(11)17-13(19)16-6-3-8-18-9-7-14-10-18/h2,4-5,7,9-10H,3,6,8H2,1H3,(H2,15,16,17,19)
InChIKeyGEELWVIFQCEYJT-UHFFFAOYSA-N
XLogP1.96
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-methyl-2-pyridinyl)-3-(3-piperidin-1-ylpropyl)thiourea
CID 100621309
1-(3,5-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 4506024
1-(3-imidazol-1-ylpropyl)-3-(2-phenylethyl)thiourea
CID 4832222
1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea
CID 6539187
1-(3-imidazol-1-ylpropyl)-3-propylthiourea
CID 17374308
N-(3-imidazol-1-ylpropyl)-2-(methylamino)pyridine-3-carboxamide
CID 55134426
1-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 100664909
N'-(2,3-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)oxamide
CID 3145465
ethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
CID 100665007
methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
CID 100664991
1-(2-imidazol-1-ylethyl)-3-phenylthiourea
CID 115570770
N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzamide
CID 3274730

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-(3-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-(3-methyl-2-pyridinyl)thiourea (CID 100665297) is 1-(3-imidazol-1-ylpropyl)-3-(3-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-(3-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-(3-methyl-2-pyridinyl)thiourea is Cc1cccnc1NC(=S)NCCCn1ccnc1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-(3-methyl-2-pyridinyl)thiourea?
The InChIKey is GEELWVIFQCEYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S/c1-11-4-2-5-15-12(11)17-13(19)16-6-3-8-18-9-7-14-10-18/h2,4-5,7,9-10H,3,6,8H2,1H3,(H2,15,16,17,19).
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-(3-methyl-2-pyridinyl)thiourea?
1-(3-imidazol-1-ylpropyl)-3-(3-methyl-2-pyridinyl)thiourea has a molecular weight of 275.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-3-(3-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 100665297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).